N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C23H19N5OS — CID 5440450

About N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 5440450) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 5440450
• Molecular Formula: C23H19N5OS
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.13
• IUPAC Name: N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C\c1ccccc1
• InChI: InChI=1S/C23H19N5OS/c29-21(25-24-16-18-10-4-1-5-11-18)17-30-23-27-26-22(19-12-6-2-7-13-19)28(23)20-14-8-3-9-15-20/h1-16H,17H2,(H,25,29)/b24-16-
• InChIKey: KZYFCHZPEYFXLC-JLPGSUDCSA-N
• XLogP: 4.18
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 5440450) is N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N/N=C\c1ccccc1.

What is the InChIKey of N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is KZYFCHZPEYFXLC-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H19N5OS/c29-21(25-24-16-18-10-4-1-5-11-18)17-30-23-27-26-22(19-12-6-2-7-13-19)28(23)20-14-8-3-9-15-20/h1-16H,17H2,(H,25,29)/b24-16-.

What are the key properties of N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5440450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).